16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one

C27H40O4 — CID 71439853

IUPAC16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
SMILESCC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4C(=O)CC3(C)C1C2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h5,15-16,18-20,22-24,28H,6-14H2,1-4H3
InChIKeyBRRNSWULEGWBDV-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.89
Rot. Bonds

About 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one

16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one (PubChem CID 71439853) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one.

Molecular Properties

Compound Name16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
PubChem CID71439853
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
SMILESCC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4C(=O)CC3(C)C1C2C
InChIInChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h5,15-16,18-20,22-24,28H,6-14H2,1-4H3
InChIKeyBRRNSWULEGWBDV-UHFFFAOYSA-N
XLogP4.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1R,2R,4S,5'R,6R,7S,8R,9S,10S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10,16-diol
CID 162963796
(1S,2S,4S,6R,7S,8R,9S,12S,13S,16S,18R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-11-one
CID 67738524
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608
(5'S,7R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 11517602
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 24849056
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 162958834
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,16S)-5',7,9-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 135011879
actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
CID 59959979
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-14-ene-6,2'-oxane]-11,16-dione
CID 10906093

Frequently Asked Questions

What is the IUPAC name of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one?
The IUPAC name of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one (CID 71439853) is 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one.
What is the SMILES notation for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one?
The canonical SMILES for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one is CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4C(=O)CC3(C)C1C2C.
What is the InChIKey of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one?
The InChIKey is BRRNSWULEGWBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)23-22(31-27)12-20-19-6-5-17-11-18(28)8-9-25(17,3)24(19)21(29)13-26(20,23)4/h5,15-16,18-20,22-24,28H,6-14H2,1-4H3.
What are the key properties of 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one?
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one has a molecular weight of 428.61 g/mol, XLogP of 4.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one is sourced from PubChem (CID 71439853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).